GENERAL INFO
| Title: | Carbosulfan_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386567 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N5 | 1.650872 |
| S1 | N6 | 1.727720 |
| O2 | C7 | 1.463731 |
| O2 | C10 | 1.338778 |
| O3 | C14 | 1.374317 |
| O3 | C23 | 1.346462 |
| O4 | C23 | 1.208264 |
| N5 | C17 | 1.457694 |
| N5 | C18 | 1.462433 |
| N6 | C26 | 1.457286 |
| N6 | C23 | 1.356411 |
| C7 | C8 | 1.551525 |
| C7 | C11 | 1.515740 |
| C7 | C12 | 1.516055 |
| C8 | H27 | 1.092716 |
| C8 | C9 | 1.497449 |
| C8 | H28 | 1.092171 |
| C9 | C13 | 1.382965 |
| C9 | C10 | 1.383790 |
| C10 | C14 | 1.385040 |
| C11 | H30 | 1.091507 |
| C11 | H29 | 1.091430 |
| C11 | H31 | 1.090674 |
| C12 | H32 | 1.090723 |
| C12 | H34 | 1.091440 |
| C12 | H33 | 1.091270 |
| C13 | C15 | 1.392592 |
| C13 | H35 | 1.082829 |
| C14 | C16 | 1.385480 |
| C15 | C16 | 1.390138 |
| C15 | H36 | 1.081772 |
| C16 | H37 | 1.082895 |
| C17 | H38 | 1.095809 |
| C17 | H39 | 1.091174 |
| C17 | C19 | 1.526253 |
| C18 | H40 | 1.094147 |
| C18 | H41 | 1.094500 |
| C18 | C20 | 1.519422 |
| C19 | H42 | 1.093659 |
| C19 | C21 | 1.526392 |
| C19 | H43 | 1.093512 |
| C20 | H44 | 1.092672 |
| C20 | H45 | 1.094658 |
| C20 | C22 | 1.522731 |
| C21 | C24 | 1.522677 |
| C21 | H46 | 1.092884 |
| C21 | H47 | 1.094817 |
| C22 | H49 | 1.092835 |
| C22 | H48 | 1.094759 |
| C22 | C25 | 1.521068 |
| C24 | H52 | 1.092143 |
| C24 | H51 | 1.091075 |
| C24 | H50 | 1.091168 |
| C25 | H54 | 1.091161 |
| C25 | H53 | 1.091992 |
| C25 | H55 | 1.091982 |
| C26 | H56 | 1.085514 |
| C26 | H57 | 1.090488 |
| C26 | H58 | 1.089125 |
Solvation input
| CPCM Dielectric | -0.02631235Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.92494142 | Eh |
| Nuclear Repulsion | 2793.61318907 | Eh |
| Electronic Energy | -4308.53813049 | Eh |
| One Electron Energy | -7626.29258105 | Eh |
| Two Electron Energy | 3317.75445056 | Eh |
| Potential Energy | -3024.02327514 | Eh |
| Kinetic Energy | 1509.09833373 | Eh |
| Virial Ratio | 2.00386099 | |
| Dispersion correction | -0.033017205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.79798 | 17.65208 | -0.14589 |
| y | -7.77404 | 6.54621 | -1.22783 |
| z | -22.53305 | 20.69093 | -1.84211 |
| μ [Debye] | 5.63926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92494142 | Eh |
| Final Single Point Energy | -1514.95795862 | |
| CPCM Dielectric | -0.02631235 | Eh |
| Nuclear Repulsion | 2793.61318907 | Eh |
| Dispersion correction | -0.033017205 | Eh |
Report data
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